Precision Pore Structure Optimization of Asphalt-Derived Porous Carbon for Effective Adsorption of Dichloromethane: Molecular Simulation and Experimental Study

IF 3.8 3区工程技术 Q2 ENGINEERING, CHEMICAL

Industrial & Engineering Chemistry Research Pub Date : 2025-01-27 DOI:10.1021/acs.iecr.4c04434

Qianyu Wang, Yuming Zhang, Zhenjiang Guo, Emmanuel Oluwaseyi Fagbohun, Limin Wang, Yanbin Cui

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Abstract

The pore size distribution of porous carbon is crucial for efficient dichloromethane (DCM) adsorption. This study employed Grand Canonical Monte Carlo simulations to identify an optimal pore size range of 0.4–1.0 nm for DCM adsorption. Experimentally, microporous carbons were synthesized from asphalt using K₂CO₃ as an activator, with pore structures tailored by varying activation conditions. The optimized sample achieved a maximum adsorption capacity of 210 mg/g (C₀ = 400 ppm, T = 25 °C), demonstrating a strong correlation (R² = 0.997) between pore volume (<1.0 nm) and adsorption capacity, consistent with simulation predictions. Isotherm and thermodynamic analyses indicated that the adsorption process adhered to the Langmuir and Dubinin–Radushkevich models (R² > 0.99) and was spontaneous and exothermic. Reusability tests showed 91% of the adsorption capacity retention after five cycles, highlighting the material’s practical potential. These findings provide insights into DCM adsorption mechanisms and guidelines for designing efficient porous carbons.

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来源期刊

Industrial & Engineering Chemistry Research 工程技术-工程：化工

CiteScore

7.40

自引率

7.10%

发文量

1467

审稿时长

2.8 months

期刊介绍： ndustrial & Engineering Chemistry, with variations in title and format, has been published since 1909 by the American Chemical Society. Industrial & Engineering Chemistry Research is a weekly publication that reports industrial and academic research in the broad fields of applied chemistry and chemical engineering with special focus on fundamentals, processes, and products.